2-({[3-fluoro-4-(trifluoromethyl)phenyl]carbamoyl}amino)hexanamide

• ChemBase编号: 315134
• 分子式: C14H17F4N3O2
• 平均质量: 335.2972928
• 单一同位素质量: 335.12568968
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)NC(C(=O)N)CCCC)cc1)F
• Canonical SMILES: CCCCC(C(=O)N)NC(=O)Nc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C14H17F4N3O2/c1-2-3-4-11(12(19)22)21-13(23)20-8-5-6-9(10(15)7-8)14(16,17)18/h5-7,11H,2-4H2,1H3,(H2,19,22)(H2,20,21,23)
• InChIKey: SXOJLTMCEBWGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-fluoro-4-(trifluoromethyl)phenyl]carbamoyl}amino)hexanamide
• IUPAC传统名: 2-({[3-fluoro-4-(trifluoromethyl)phenyl]carbamoyl}amino)hexanamide
• 别名: N~2~-({[3-fluoro-4-(trifluoromethyl)phenyl]amino}carbonyl)norleucinamide

理论计算性质

JChem

• Acid pKa: 12.890673
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7731018
• LogD (pH = 7.4): 2.7731006
• Log P: 2.7731018
• 摩尔折射率: 76.8112 cm^3
• 极化性: 27.810793 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.26
• LOG S: -4.43
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7